论文标题

三个维度的点云的图形神经网络的不完整

Incompleteness of graph neural networks for points clouds in three dimensions

论文作者

Pozdnyakov, Sergey N., Ceriotti, Michele

论文摘要

图神经网络(GNN)是机器学习中非常流行的方法,并且非常成功地应用于分子和材料的性质。众所周知,一阶GNN是不完整的,即存在不同的图形,但在通过GNN的镜头看到时似乎相同。因此,更复杂的方案旨在提高其分辨能力。但是,对分子(以及更普遍的是点云)的应用,为问题添加了几何维度。构造分子图表表示原子的最直接和普遍的方法将原子视为图中的顶点,并在所选截止中的每对原子之间绘制一个键。键可以用原子之间的距离进行装饰,所得的“距离图NN”(DGNN)在经验上已经证明了出色的分辨能力,并广泛用于化学ML中,所有已知的不可分割的配置都在完全连接的极限中解析,这相当于无限定或足够大的大型截止。在这里,我们提出了一个反例,证明即使对于由3D原子云引起的完全连接图的受限情况,DGNN也不完整。我们构建了一对不同的点云对,其相关图是根据一阶Weisfeiler-Lehman测试等效的任何截止半径。这类退化的结构包括化学上可可的结构,包括孤立的结构和1、2和3尺寸周期性的无限结构。无法区分的配置的存在为原子机器学习的某些成熟的GNN架构的表达能力设定了最终限制。在原子环境描述中明确使用角度或方向信息的模型可以解析此类的归化性。

Graph neural networks (GNN) are very popular methods in machine learning and have been applied very successfully to the prediction of the properties of molecules and materials. First-order GNNs are well known to be incomplete, i.e., there exist graphs that are distinct but appear identical when seen through the lens of the GNN. More complicated schemes have thus been designed to increase their resolving power. Applications to molecules (and more generally, point clouds), however, add a geometric dimension to the problem. The most straightforward and prevalent approach to construct graph representation for molecules regards atoms as vertices in a graph and draws a bond between each pair of atoms within a chosen cutoff. Bonds can be decorated with the distance between atoms, and the resulting "distance graph NNs" (dGNN) have empirically demonstrated excellent resolving power and are widely used in chemical ML, with all known indistinguishable configurations being resolved in the fully-connected limit, which is equivalent to infinite or sufficiently large cutoff. Here we present a counterexample that proves that dGNNs are not complete even for the restricted case of fully-connected graphs induced by 3D atom clouds. We construct pairs of distinct point clouds whose associated graphs are, for any cutoff radius, equivalent based on a first-order Weisfeiler-Lehman test. This class of degenerate structures includes chemically-plausible configurations, both for isolated structures and for infinite structures that are periodic in 1, 2, and 3 dimensions. The existence of indistinguishable configurations sets an ultimate limit to the expressive power of some of the well-established GNN architectures for atomistic machine learning. Models that explicitly use angular or directional information in the description of atomic environments can resolve this class of degeneracies.

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